N-[5-[4-fluoro-7-[1-[2-[4-fluoro-1-methyl-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]piperidin-3-yl]-3-(4-piperidin-1-yl-4,5-dihydro-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide

C57H54F2N18O — CID 145034165

IUPACN-[5-[4-fluoro-7-[1-[2-[4-fluoro-1-methyl-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]piperidin-3-yl]-3-(4-piperidin-1-yl-4,5-dihydro-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
SMILESCn1nc(-c2nc3c(N4CCCC(c5nc(-c6cncc(NC(=O)c7ccccc7)c6)c(F)c6c(-c7nc8c([nH]7)C(N7CCCCC7)NC=C8)[nH]nc56)C4)nccc3[nH]2)c2c(F)c(-c3cncc(CN4CCCC4)c3)ncc21
InChIInChI=1S/C57H54F2N18O/c1-74-40-29-64-45(35-23-32(25-60-26-35)30-75-18-8-9-19-75)43(58)41(40)52(73-74)54-67-39-15-17-63-56(49(39)70-54)77-22-10-13-34(31-77)47-50-42(44(59)46(68-47)36-24-37(28-61-27-36)65-57(78)33-11-4-2-5-12-33)51(72-71-50)53-66-38-14-16-62-55(48(38)69-53)76-20-6-3-7-21-76/h2,4-5,11-12,14-17,23-29,34,55,62H,3,6-10,13,18-22,30-31H2,1H3,(H,65,78)(H,66,69)(H,67,70)(H,71,72)
InChIKeyDTUDVQIYVXNILI-UHFFFAOYSA-N
MW1045.18 g/mol
LogP9.26
Rot. Bonds11

About N-[5-[4-fluoro-7-[1-[2-[4-fluoro-1-methyl-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]piperidin-3-yl]-3-(4-piperidin-1-yl-4,5-dihydro-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide

N-[5-[4-fluoro-7-[1-[2-[4-fluoro-1-methyl-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]piperidin-3-yl]-3-(4-piperidin-1-yl-4,5-dihydro-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide (PubChem CID 145034165) has the molecular formula C57H54F2N18O and a molecular weight of 1045.18 g/mol. Its IUPAC name is N-[5-[4-fluoro-7-[1-[2-[4-fluoro-1-methyl-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]piperidin-3-yl]-3-(4-piperidin-1-yl-4,5-dihydro-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[5-[4-fluoro-7-[1-[2-[4-fluoro-1-methyl-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]piperidin-3-yl]-3-(4-piperidin-1-yl-4,5-dihydro-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
PubChem CID145034165
Molecular FormulaC57H54F2N18O
Molecular Weight1045.18 g/mol
Exact Mass1044.47
IUPAC NameN-[5-[4-fluoro-7-[1-[2-[4-fluoro-1-methyl-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]piperidin-3-yl]-3-(4-piperidin-1-yl-4,5-dihydro-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
SMILESCn1nc(-c2nc3c(N4CCCC(c5nc(-c6cncc(NC(=O)c7ccccc7)c6)c(F)c6c(-c7nc8c([nH]7)C(N7CCCCC7)NC=C8)[nH]nc56)C4)nccc3[nH]2)c2c(F)c(-c3cncc(CN4CCCC4)c3)ncc21
InChIInChI=1S/C57H54F2N18O/c1-74-40-29-64-45(35-23-32(25-60-26-35)30-75-18-8-9-19-75)43(58)41(40)52(73-74)54-67-39-15-17-63-56(49(39)70-54)77-22-10-13-34(31-77)47-50-42(44(59)46(68-47)36-24-37(28-61-27-36)65-57(78)33-11-4-2-5-12-33)51(72-71-50)53-66-38-14-16-62-55(48(38)69-53)76-20-6-3-7-21-76/h2,4-5,11-12,14-17,23-29,34,55,62H,3,6-10,13,18-22,30-31H2,1H3,(H,65,78)(H,66,69)(H,67,70)(H,71,72)
InChIKeyDTUDVQIYVXNILI-UHFFFAOYSA-N
XLogP9.26
TPSA219.16 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001045.18
LogP ≤ 59.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze N-[5-[4-fluoro-7-[1-[2-[4-fluoro-1-methyl-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]piperidin-3-yl]-3-(4-piperidin-1-yl-4,5-dihydro-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide with MolForge

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Related Compounds

N-[2-[4-[[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 168079772
US9834554, Example 10
CID 118190737
N-(6-(1-(1-((1H-imidazol-2-yl)methyl)piperidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)-2-fluoroisonicotinamide
CID 118538616
N-(6-(1-(1-((1H-pyrazol-3-yl)methyl)piperidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)-2-fluoroisonicotinamide
CID 118538627
2-fluoro-N-(6-(4-(4-fluorophenyl)-1-(2-(1H-imidazol-4-yl)ethyl)-1H-imidazol-5-yl)imidazo[1,2-b] pyridazin-2-yl)isonicotinamide
CID 118538759
N-(6-(1-(1-((1H-pyrazol-5-yl)methyl)piperidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)-2-fluoroisonicotinamide
CID 118539006
N-(6-(1-(1-((1,3-dimethyl-1H-pyrazol-4-yl)methyl)piperidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)-2-fluoroisonicotinamide
CID 118547760
2-fluoro-N-(6-(4-(4-fluorophenyl)-1-(1-((1-methylpiperidin-4-yl)methyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-6]pyridazin-2-yl)isonicotinamide
CID 118547765
2-fluoro-N-(6-(4-(4-fluorophenyl)-1-(2-(1H-pyrazol-4-yl)ethyl-1H-imidazol-5-yl)imidazo[1,2-b] pyridazin-2-yl)isonicotinamide
CID 118547775
2-fluoro-N-(6-(4-(4-fluorophenyl)-1-((1-methyl-1H-pyrazol-4-yl) methyl)-1H-imidazol-5-yl) imidazo[1,2-b]pyridazin-2-yl) isonicotinamide
CID 118547786
N-[5-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide
CID 136132591
[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-pyridinyl]-(5-piperazin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)methanone
CID 66599808

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-fluoro-7-[1-[2-[4-fluoro-1-methyl-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]piperidin-3-yl]-3-(4-piperidin-1-yl-4,5-dihydro-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide?
The IUPAC name of N-[5-[4-fluoro-7-[1-[2-[4-fluoro-1-methyl-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]piperidin-3-yl]-3-(4-piperidin-1-yl-4,5-dihydro-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide (CID 145034165) is N-[5-[4-fluoro-7-[1-[2-[4-fluoro-1-methyl-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]piperidin-3-yl]-3-(4-piperidin-1-yl-4,5-dihydro-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide.
What is the SMILES notation for N-[5-[4-fluoro-7-[1-[2-[4-fluoro-1-methyl-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]piperidin-3-yl]-3-(4-piperidin-1-yl-4,5-dihydro-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide?
The canonical SMILES for N-[5-[4-fluoro-7-[1-[2-[4-fluoro-1-methyl-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]piperidin-3-yl]-3-(4-piperidin-1-yl-4,5-dihydro-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide is Cn1nc(-c2nc3c(N4CCCC(c5nc(-c6cncc(NC(=O)c7ccccc7)c6)c(F)c6c(-c7nc8c([nH]7)C(N7CCCCC7)NC=C8)[nH]nc56)C4)nccc3[nH]2)c2c(F)c(-c3cncc(CN4CCCC4)c3)ncc21.
What is the InChIKey of N-[5-[4-fluoro-7-[1-[2-[4-fluoro-1-methyl-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]piperidin-3-yl]-3-(4-piperidin-1-yl-4,5-dihydro-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide?
The InChIKey is DTUDVQIYVXNILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H54F2N18O/c1-74-40-29-64-45(35-23-32(25-60-26-35)30-75-18-8-9-19-75)43(58)41(40)52(73-74)54-67-39-15-17-63-56(49(39)70-54)77-22-10-13-34(31-77)47-50-42(44(59)46(68-47)36-24-37(28-61-27-36)65-57(78)33-11-4-2-5-12-33)51(72-71-50)53-66-38-14-16-62-55(48(38)69-53)76-20-6-3-7-21-76/h2,4-5,11-12,14-17,23-29,34,55,62H,3,6-10,13,18-22,30-31H2,1H3,(H,65,78)(H,66,69)(H,67,70)(H,71,72).
What are the key properties of N-[5-[4-fluoro-7-[1-[2-[4-fluoro-1-methyl-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]piperidin-3-yl]-3-(4-piperidin-1-yl-4,5-dihydro-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide?
N-[5-[4-fluoro-7-[1-[2-[4-fluoro-1-methyl-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]piperidin-3-yl]-3-(4-piperidin-1-yl-4,5-dihydro-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide has a molecular weight of 1045.18 g/mol, XLogP of 9.26, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-fluoro-7-[1-[2-[4-fluoro-1-methyl-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]piperidin-3-yl]-3-(4-piperidin-1-yl-4,5-dihydro-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 145034165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).